SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high,Warnings
OCC(CCl)O,-1.2029392782396509,1.28425735093239,,,T
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-1.0300038028086096,1.5677685143097857,-2.088423556286081,0.028415950668861933,T
OCC(CO)O,-0.9174305571518012,-1.8735472827377653,-2.197163642318525,0.36230252801492246,T
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.8791358426704262,-1.2234180569052944,-2.2707621807643,0.5124904954234474,T
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.855375733073645,-1.2981322917796099,-2.5675712312573484,0.8568197651100583,T
CCOC(=O)c1ccccc1C(=O)OCC,-0.8271174537927537,-1.300073495267144,-1.6594175509492013,0.005182643363693895,F
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,-0.805185508371467,2.839351425563838,,,T
O=C1OC(=O)c2c1cccc2,-0.5847014321589338,-0.9031171295488665,-1.70286209630217,0.5334592319843025,T
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.5806434820637667,0.00221620394895718,-1.6708969453909284,0.509609981263395,T
CCCCOCC(OCC(O)C)C,-0.5396752634927362,0.17218502835569832,-1.7487530381151484,0.669402511129676,T
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.5213709725293568,-0.1774499209718248,-1.6636048651172963,0.6208629200585826,T
CN1N(C)C(CC1c1ccccc1)c1ccccc1,-0.5116530784822512,0.3050966001866355,-0.7465546222658089,-0.2767515346986934,T
Oc1ccccc1,-0.4779446047611714,-0.5629111450476486,-1.671579803247469,0.7156905937251262,T
CC(Cc1ccccc1)N,-0.4630812832205287,1.4320213492988039,-1.2459910689905778,0.3198285025495204,T
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.44525401373342016,0.7526160071097443,-1.191343501872077,0.30083547440523667,F
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.444391118239584,-0.8280021578068849,,,T
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.44400739492334823,0.6716023589026847,-1.8155120000058176,0.927497210159121,T
C[N]1(C)CCCCC1,-0.4064220974052243,-0.11839701195157529,-1.8635941529534819,1.050749958143033,F
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.4063501723295747,-0.6072297750805989,-2.441918745351916,1.6292184006927664,T
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.3739306543827652,0.26105304667829976,-0.9888205221131535,0.24095921334762316,T
COC(=O)c1ccccc1C(=O)OC,-0.3736224410903095,-1.0128372247051722,-1.8250285519374434,1.0777836697568244,F
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.3678747211179077,0.29065370490612896,-2.377396377683075,1.6416469354472598,T
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.3600656572142355,-0.6097651056927426,-1.451327055714127,0.7311957412856558,T
COC(=O)c1ccc(cc1)C(=O)OC,-0.3513250742583122,0.19130299738850176,-1.8460513807394028,1.1434012322227782,T
CCCOC(=O)c1ccc(cc1)O,-0.3452881332449543,-0.9203372888854956,-1.5086004987944772,0.8180242323045688,T
COC(=O)c1ccc(cc1)O,-0.3447025418315001,-0.9938284615355355,-1.4391291478353192,0.7497240641723188,F
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,-0.3248306791260763,0.5949156754237579,-1.1121091712508473,0.46244781299869464,T
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.32479126183604307,0.08181233864107436,-0.9624001283148649,0.3128176046427788,T
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.2968615176674922,0.7609258617641064,-1.8879117984608769,1.2941887631258924,T
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.2718170740024642,-0.3335681749239878,-2.2720310799424888,1.7283969319375605,F
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.254406037002516,-0.5235904048292048,,,T
COc1ccc(c(c1)OC)N,-0.2405454739961448,-0.2557065825826247,-1.7001366478080178,1.2190456998157282,T
Oc1ccc(c(c1)C(C)(C)C)O,-0.2310569996327311,-0.1315224289130697,-1.5024780383974454,1.040364039131983,T
ClCC[N+](C)(C)C.[Cl-],-0.22922378717496714,0.10193883123023993,-0.8982639748364292,0.43981640048649484,T
Clc1ccc(c(n1)C(=O)O)Cl,-0.20263015454584662,0.10720996964786836,-1.1671757075965674,0.7619153985048742,T
ClCC[N+](C)(C)C,-0.19465910077876766,-0.025387799890407722,-0.6853082939455358,0.29599009238800056,F
NCCNc1cccc2c1cccc2,-0.18913261284675176,0.37248052866231735,-1.3687860002011867,0.990520774507683,T
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.1863680576235672,0.8640764377019816,-1.0980889730865098,0.7253528578393754,T
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.18201642747729715,-0.07509896249967626,-1.6864677905241483,1.3224349355695542,F
Cc1cccc(c1O)C,-0.17432513673177882,1.3087946941073485,-1.3030402478505823,0.9543899743870246,T
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.16783998700198743,1.6306542448653294,,,T
Nc1ccc(c(c1)N)O,-0.15117802567612149,0.6959836634792338,-1.3805205510260392,1.0781644996737962,T
CC=Cc1ccc(cc1)OC,-0.14694410579221662,-0.3657125618924928,-1.1541429788398383,0.860254767255405,T
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,-0.14610474538263651,1.1443173332617613,-0.6756484830856935,0.38343899232042045,T
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,-0.13785440085566433,0.3475367308737387,-1.0178382812625144,0.7421294795511857,T
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.11018265089762724,0.22228326139037405,-0.7365578301946296,0.5161925283993751,T
COC(=O)c1ccccc1O,-0.10871636928878389,-0.3740330955456876,-1.7855903743628234,1.5681576357852558,T
CCOc1ccc(cc1N)NC(=O)C,-0.08107721873759093,-0.7854010249923875,-1.6114803659851678,1.4493259285099858,T
c1ccc(cc1)Nc1ccccc1,-0.07711303259777781,0.7838147697594608,-2.4647350259094747,2.3105089607139186,T
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,-0.06230823530994163,-0.39915433395821653,,,T
CC(OC(=O)Nc1ccccc1)C,-0.040299428744212086,0.7909678031634652,-1.97942229263586,1.898823435147436,F
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.02752335511627349,1.4860902121726176,-0.6435835779200079,0.5885368676874609,T
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,-0.02472122007019546,0.6595162253742823,-1.6401617859545985,1.5907193458142077,T
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,-0.023515654316368317,-0.2291345059654671,-1.2083777683072738,1.161346459674537,F
CCCOC(=O)NCCCN(C)C,-0.003936522105263074,-0.557735717818272,,,T
N=C(NC(=N)N)NCCc1ccccc1,0.0037188399410694045,0.4489771869661306,-1.8175264880257784,1.8249641679079174,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.01270164062390427,0.5521445556544645,-3.0430565787833332,3.068459860031142,F
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.027148503443654146,-0.07532793416325864,-1.5088643547901266,1.5631613616774347,T
ClCC[N](C)(C)C,0.039849775975136253,-0.3507905474264569,-0.2847068700877975,0.36440642203806994,F
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.041082599919423785,-0.9503599855766129,-1.814743684892469,1.8969088847313165,T
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.047431317435423205,0.49322784366936995,,,T
OC(=O)c1ccccc1N,0.07616498708267072,-1.3023309286843994,-1.51846512872195,1.6707951028872912,T
COc1c(Cl)ccc(c1C(=O)O)Cl,0.1021836304972465,0.28377121583005716,-1.294661003759933,1.4990282647544262,T
Oc1ccccc1c1ccccc1,0.10973382325059687,-0.4941128329258674,-1.0766894713604322,1.296157117861626,T
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.12018285201452955,0.1213920435061682,-1.8340705236939048,2.074436227722964,T
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.14239231266746394,1.3372138456888123,-2.0665877827860637,2.3513724081209917,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.14450159517279387,-0.7065214948994436,-0.5390807199227767,0.8280839102683644,T
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.14489088416349835,-0.6343160172184156,,,T
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17106542081007176,-0.6840010770259624,-0.3302442839261622,0.6723751255463057,F
Oc1ccc(c(c1)C)C,0.18408500778539214,0.9408153823686288,-1.28557688468029,1.6537469002510743,T
NCC(c1ccc(cc1)O)O,0.1848368353621924,-0.21274676478407128,-1.7547140054747794,2.1243876761991642,T
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.1883753112443921,2.197760066703943,-1.0305015335002357,1.4072521559890196,F
COc1ccc(cc1)N,0.19119317568726008,-0.5853366276411315,-1.1412247958539896,1.5236111472285097,T
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.20484462628179556,0.12325116643447916,-1.2055705863943411,1.6152598389579322,T
Nc1ccc(cc1)O,0.2092342257554791,-0.7983951029360405,-1.1115352457363221,1.5300036972472804,T
C[N+]1(C)CCCCC1.[Cl-],0.21353014403183457,-0.45648377111502847,-0.5000073039515277,0.9270675920151968,T
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.2164439492881011,1.0968340181230818,-0.8651395615014342,1.2980274600776365,T
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.2193517573355425,0.5209576284133699,-1.0824539901073904,1.5211575047784756,T
O=N(=O)c1cccc2c1cccc2,0.22024663031841574,0.020984577481043508,-1.065238527215111,1.5057317878519423,T
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.2232415824220185,0.8328895214033427,-0.7235511073920575,1.1700342722360946,T
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.22374415812688123,-1.2528772925637603,,,T
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.22824226729940333,1.138298355243177,-1.0661695167108731,1.5226540513096798,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.24808107411520278,-0.12749354475678243,-1.0224339435374517,1.5185960917678574,T
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.2710739369649867,1.1520080543334354,-0.6271253478306377,1.1692732217606112,T
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.29044939667904934,1.062701827638619,-0.4647640390282539,1.0456628323863526,T
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.2942439287131161,0.6330356796840821,-1.1687705563691981,1.7572584137954301,T
ClCC(=O)c1ccc(cc1)NC(=O)C,0.2987722144009985,-0.8730472649380243,-1.3434267034210519,1.940971132223049,T
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.30205465902620665,1.130222820427892,-0.6850571393726769,1.28916645742509,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.32441293032315266,-0.07114529045108281,-0.9349074125732162,1.5837332732195215,T
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.3287266384322199,0.6485515770908835,-1.4345908485538952,2.092044125418335,T
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.3438508356031837,0.926061809364747,,,T
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.345355896004337,0.6289117435565361,-0.10835361007978778,0.7990654020884618,T
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.3739007978263973,1.0749534075166756,-0.7535533620733845,1.501354957726179,T
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.3783148363800392,1.031367642488918,-0.7615174922897592,1.5181471650498377,T
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.38027680552055243,-0.49516954484866715,-2.1838675122907114,2.944421123331816,T
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.3835975519805927,0.5244304978725236,-0.029587626821161173,0.7967827307823465,F
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.41195565204664275,0.4343882750979413,-0.42305394993875645,1.246965254032042,F
O=N(=O)c1ccc(c(c1)N)C,0.4124356162377112,1.279187677997853,-1.1075840797218681,1.9324553121972905,T
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.4126832924850367,0.7455486046549836,-0.15706481683634194,0.9824314018064153,T
c1ccc(cc1)c1ccccc1,0.42659630431351103,-0.2098365950696554,-0.5908025242557418,1.4439951328827638,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.44413167664878445,-0.4402319362267889,-0.8586583189936785,1.7469216722912473,T
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.4461260051965297,0.18978765094763042,-1.0668220511471693,1.9590740615402287,T
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.4485680512028974,0.6898804626531899,-0.8399583713250613,1.737094473730856,T
OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,0.45065969888444196,-0.1491266997426143,-2.2925578373399014,3.193877235108785,T
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.45271916355467917,-0.40196888769519956,-0.9095905691244546,1.815028896233813,T
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.45697788980331727,0.7289022077868816,-1.8836470325643149,2.7976028121709495,T
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.4617104156530399,1.8865580460346785,-0.7098871156104916,1.6333079469165712,T
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4695512710611121,0.10815045306512698,-1.1691481414315952,2.1082506835538193,T
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4774576284452489,1.1405974821668619,,,T
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,,T
NC1CCCCC1,0.49887318977788386,0.2237441581268812,-2.6211604262511425,3.61890680580691,T
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.503467646037594,1.4927514860812132,-0.5998893135201491,1.606824605595337,T
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.5108912161693944,1.2044119266519366,-0.6136642317537633,1.635446664092552,T
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.5124727267156218,0.2978797847408851,,,T
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.5157170322209761,1.7416261510318811,-0.2799197819386541,1.3113538463806063,T
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.5230576473793246,0.0840200858597756,-1.278335057888651,2.3244503526473004,T
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.5277643016400154,0.8496734635012924,-0.09287255073183731,1.1484011540118682,T
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5302900278515265,1.500120551043568,-0.3454062936715868,1.4059863493746398,F
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.5309005869414458,1.1227611514363303,-0.9968503295001132,2.058651503383005,F
N#Cc1c(N)nc(nc1N)NC1CC1,0.535979488431033,0.9368168120324242,,,T
O=C1NS(=O)(=O)c2c1cccc2,0.536109780302593,-1.293649779215835,-0.35097913435296313,1.4231986949581492,T
Clc1ccc(cc1)Cl,0.5397056604489954,-0.3098004456017336,-1.060214497005868,2.139625817903859,F
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5455725710824947,1.2698758559694194,0.10038239324226622,0.9907627489227231,F
Nc1ccc(c(c1)N(=O)=O)N,0.546647468136429,0.24556756610630756,-0.8177738623478567,1.9110687986207147,T
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5538681671309583,0.9198156615350678,-0.7797385549017498,1.8874748891636663,T
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.5584409335025761,2.379457960150401,-0.8792927092351318,1.9961745762402838,T
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.5642864458945379,-0.2818738568701229,-1.181893394191086,2.3104662859801617,T
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.575260886429656,0.29099307039793554,-0.16076497736807616,1.3112867502273882,F
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.5827319391727879,1.820333331309502,-0.9136169249843555,2.0790808033299313,T
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5836310061710394,0.6687866205177715,-0.6426590623902698,1.8099210747323484,F
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.5903082382790861,-0.143545627238422,,,T
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.6012122459577945,1.2961242226802938,0.4916485776411751,0.710775914274414,T
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6024332550657373,0.794903952421516,-0.8325736769857169,2.0374401871171917,T
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.6070879284481314,0.9910514773227314,,,T
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6080527692368385,0.9296503667570981,-0.9814349297575291,2.197540468231206,T
c1ccc(cc1)c1ccccc1OCC1CO1,0.6187466220219695,-0.3443333156812774,-0.8768221340559272,2.1143153780998665,T
c1scc(n1)c1nc2c([nH]1)cccc2,0.6191788080184616,0.8266097485348047,-0.7515075182526193,1.9898651342895426,T
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.620688309760651,0.5180846348916255,-0.5338321505456671,1.7752087700669692,T
OC(=O)c1ccc(cc1N)N(=O)=O,0.6254811988248082,-0.8133274093241547,-2.070709374016028,3.3216717716656445,T
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.6301499972213473,1.3000842641666306,-1.0868211670659949,2.3471211615086895,F
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6366360917488112,0.6934790190863317,0.11972594753342636,1.1535462359641961,F
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.648408848112952,0.8090077671685814,,,T
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.6533395521969825,1.2066217621691122,-0.4481582357700469,1.7548373401640118,T
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.6552068956050922,1.2121139742688225,-1.1725705720773805,2.482984363287565,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6567847019424058,1.204123085861569,-0.1476122669281854,1.461181670812997,F
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.6601876210686988,0.9654517529015312,0.17744663794461601,1.1429286041927815,F
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.6618962865443556,1.8417279953479162,-0.9609331576528821,2.2847257307415934,F
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.6671292114950437,0.8012879425395989,-0.6440774864572801,1.9783359094473676,T
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6694592332410035,0.8511401782561373,-0.16263441899500286,1.50155288547701,T
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6740181884144221,0.8115777853641719,-0.07075278430646614,1.4187891611353103,T
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,,T
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.6833125393701998,0.8929820522371902,-0.09443024647457954,1.461055325214979,T
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.6855791508967105,0.6502369560120504,0.09540069471209578,1.2757576070813252,T
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.689462854982213,2.992124256232415,-0.6317212811070774,2.0106469910715035,T
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.689706314377704,-0.04743064015554219,0.3968765801547882,0.9825360486006198,F
C1CCN2C(C1)C1CCCCN1CC2,0.6947554352904071,2.528856738159874,0.04081371711346238,1.3486971534673518,T
ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.703707834906496,-0.24142195171199538,-0.7785573719773504,2.1859730417903425,T
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7069376952925306,0.40281883334761076,-0.33623862797236415,1.7501140185574253,F
OC(=O)Cc1cccc2c1cccc2,0.7169838220284362,-0.0812392609116973,-0.4540126700767061,1.8879803141335785,T
Clc1cccc(c1)c1ccccc1,0.7234523217829067,1.6736026866528875,-0.9396919364190497,2.386596579984863,T
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7332021283836491,1.0440453166077193,0.039095007739677,1.4273092490276211,F
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7379254776287595,1.4432475594325607,0.16164771050161264,1.3142032447559062,F
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.7452877098195152,1.0375833065542488,-1.206817784888529,2.6973932045275593,T
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.7485674951389009,0.6897954111019945,0.09524361138981352,1.401891378887988,T
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.7519104696340169,0.3014732021092552,,,T
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7522440290012561,0.23355225509997868,-1.19463412727574,2.699122185278252,T
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.754262779345339,0.7554012986711326,-0.03392904133700536,1.5424546000276833,T
CCc1ccccc1,0.7618006296813259,-0.5112953603900519,-0.22153062457831885,1.7451318839409706,T
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.7637598179628552,1.147770930510307,,,T
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.7821597297486079,1.070034717984175,-0.0926422092186816,1.6569616687158975,T
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.7881355860618516,0.4417235394286475,-1.428535244014769,3.004806416138472,T
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.7887545559421374,1.0760827768868946,-0.8732858922426798,2.4507950041269546,F
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.8009768397820194,1.4258760926640153,-0.7933034562625418,2.3952571358265806,T
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.8078592225632175,2.2516879065790425,-0.8247259091622912,2.440444354288726,T
CCOC(=O)C1OC1(C)c1ccccc1,0.8156185615111546,0.0713276803117519,-1.4039196913743086,3.035156814396618,T
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.8173776190032935,2.083735603129189,-1.122191787685714,2.756947025692301,T
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.818325422868716,1.558351987474352,-0.19910294524842564,1.8357537909858577,T
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.8233561378191481,0.27691392283721084,-0.12012839705693734,1.7668406726952335,F
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.824090633690674,0.6765828786495807,-0.4341429249378913,2.0823241923192395,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8373633375838915,1.1902114152572187,-0.17506571400974769,1.8497923891775305,F
CNC(=O)Oc1cccc2c1cccc2,0.8374049987654847,0.5255214895917043,-0.6828189041287801,2.3576289016597496,T
Nc1ccc(cc1)Cl,0.8433773984982906,1.1682256940684133,-0.9406406250400152,2.6273954220365967,T
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.8495917963809803,1.1940711751182476,0.03273614162535132,1.6664474511366092,T
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.8520670352102765,0.8694411001359859,-0.06936042303535372,1.7734944934559067,T
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8530428511617458,1.5893745854018753,-0.6800720692238147,2.3861577715473063,F
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.8609844910077196,0.4613885686555222,-0.1854863464563865,1.9074553284718256,F
C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.8634781964667488,1.212185432936977,-0.18410881892798403,1.9110652118614817,T
CC(OC(=O)Nc1cccc(c1)Cl)C,0.8698579874945749,-0.36925297501043064,-0.7686519234043276,2.5083678983934776,T
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,,T
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8773503289576654,1.1883104891669372,-0.45854037636323297,2.213241034278564,T
CC(NC(=S)[S])CNC(=S)S[Zn],0.8813428896541937,1.7630850363724944,0.0712939399398812,1.6913918393685061,T
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.881853562247402,1.253093479525902,-0.020924421594495923,1.7846315460892999,F
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.8850051215810341,1.2508978152709322,-0.007174170091458376,1.7771844132535266,T
CC(c1ccccc1)C,0.8851724912497249,-0.5123601234558565,-0.4036943340200919,2.1740393165195417,T
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.8872002751787382,1.1649961134920308,-0.010754381172239258,1.7851549315297157,T
c1coc(c1)c1nc2c([nH]1)cccc2,0.8932924265702679,0.9035418882825467,-0.9180481672142925,2.7046330203548283,T
CCSC(=O)N1CCCCCC1,0.9010097155126138,1.5367491723403042,-0.3115262360268862,2.1135456670521138,F
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.9019048832624842,1.5913361259361893,-0.017798322776158892,1.8216080893011273,T
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9097275405618084,2.0552459785864565,-0.17789580819971373,1.9973508893233305,T
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9168747449779592,2.080976620995296,-0.3472788812040314,2.18102837115995,T
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9196139389309093,0.5949126228338617,-0.13457460469578075,1.9738024825575993,T
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9216827237279805,0.8800878398672254,-0.2804937487139507,2.123859196169912,T
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.9276090090510289,0.3286512527182731,-0.03925544319607044,1.8944734612981282,F
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.9288876393703516,0.2448724686893053,-0.9678236128889632,2.8255988916296664,F
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.930597366472552,1.4237162949891773,-0.02366554635979512,1.884860279304899,F
N#Cc1c(Cl)cccc1Cl,0.9323295824571775,1.7840159290380728,-0.6463837512832821,2.511042916197637,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9374243767984729,0.34459526699145665,0.02114753951566306,1.8537012140812827,F
Nc1nc(NC2CC2)nc(n1)N,0.9438043522617254,0.535979488431033,0.04004013962864417,1.8475685648948068,T
Cc1ccc(c2c1cccc2)C,0.9491494915583879,0.7623808700538108,0.04225999348550902,1.8560389896312668,T
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.9498728341753035,1.9105187973125632,-0.13269945592170496,2.032445124272312,T
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9535975953373187,0.8145428425980741,-0.11726805115471806,2.0244632418293556,T
COCCN(c1c(C)cccc1C)C(=O)CCl,0.9568482403807322,0.21190236661970266,-0.02198669376796314,1.9356831745294276,T
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.9664819031399828,0.19703481698704578,,,T
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9721147503071275,1.0914292030286552,-0.26245167305677475,2.2066811736710297,F
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9797190339551026,0.36853593732630685,-0.10501508259410441,2.0644531505043098,F
CNC(=S)S,0.9856645357582546,1.3967148564744987,-0.15016266338960416,2.1214917349061135,T
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9910514773227314,0.6070879284481314,,,T
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.9910560792803211,1.4073569873961393,-0.7353630002754092,2.7174751588360513,T
OCCNc1ccc(cc1OCCO)N(=O)=O,0.9969900009665856,0.024388995821753138,,,T
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.9986876103435331,0.26235420943811166,-0.5882523013006182,2.5856275219876848,T
CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.000971819032391,2.4456562348692845,-0.07500385088611905,2.076947488950901,T
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,,T
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.002255833331203,0.40346887816639565,0.03260831335420955,1.9719033533081967,T
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0042220597779918,1.4329265583997897,,,T
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0069293483759483,1.9613055593086137,-0.01853786946216207,2.0323965662140586,T
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0101475443256782,1.044780686600013,,,T
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.0120769217962609,0.7134465170165842,-0.5126064766679543,2.536760320260476,T
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,1.0124190252216432,1.9724057881737742,-0.20690148707877198,2.231739537522058,T
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.016335425364912,1.4662426584017179,0.16957844359602992,1.863092407133794,T
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0192634389983943,1.2721660588211523,0.6528724003854975,1.3856544776112911,T
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.0237844971098617,0.2957207588154646,0.2598546045715242,1.7877143896481993,T
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.024422840739327,1.3989182722159768,0.2051340255320525,1.8437116559466014,T
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0269500452083855,1.5497336697290072,0.18221015103069582,1.871689939386075,F
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.0336709846907044,1.7295132231018862,0.422934305421675,1.6444076639597338,T
COc1cc(Cl)c(cc1Cl)OC,1.035046998166359,0.21917163032699746,-0.24729141045551462,2.3173854067882327,T
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.0368092562707334,0.1903762584868273,0.019588919480238554,2.0540295930612285,T
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0388904515556816,1.2580215857840296,0.6432399012662016,1.4345410018451616,T
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.0396460452168181,0.6990959232648295,0.05275570590872791,2.0265363845249085,F
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0450865642552336,1.112916569666931,-0.46064193238163686,2.550815060892104,F
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.0464827581687233,0.12242134816022694,0.14741789493486246,1.945547621402584,T
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0512490312246638,1.5913530743442346,-0.07786465452872737,2.1803627169780553,F
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.055582568915447,0.9231048061339493,0.6368489930695911,1.474316144761303,T
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.065032157555661,0.4823578716048226,-0.07553409046724169,2.205598405578564,T
NC(=N)NCCCCCCCCCCCCOC(=O)C,1.067380563964419,0.9931062920520995,,,T
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],1.0687758438930166,1.3505969838253369,0.09150829616332412,2.046043391622709,T
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,1.5468761176844468,,,T
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.072212251893511,1.5947226210669956,0.5131908662513203,1.631233637535702,F
NC(=O)c1c(Cl)cccc1Cl,1.0740878516764658,1.0332999123599014,-0.3877458881681717,2.5359215915211033,T
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0747601285939525,1.1310207139253916,-0.1386508536294393,2.2881711108173444,T
NC(=N)NCCCCCCCCNC(=N)N,1.0755719837586883,1.0914077611524307,,,T
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.0836295207708322,1.276895587301321,-0.5112367840372436,2.678495825578908,T
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.0932913921735004,0.22438227140350767,-0.21928150444134675,2.4058642887883472,T
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.096250138302561,1.0730045445647032,0.24784074523788868,1.944659531367233,T
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,1.0963650451124474,1.4216129602890024,-0.4187203646926796,2.6114504549175743,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.0964838638005692,2.3457079184197034,0.42566542086318515,1.7673023067379532,F
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.0972872318851485,1.5695540488911521,0.1681973002662811,2.0263771635040158,T
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.0985481576926601,1.2473140302104877,-0.6969155992751928,2.894011914660513,T
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.0987894699881708,1.4555533513757934,0.17382400728110514,2.0237549326952364,T
Cc1cc(C)nc(n1)Nc1ccccc1,1.0997859150781684,-0.04497070529276922,-0.5997714284475597,2.7993432586038964,T
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.100025183351374,1.3858391057784551,,,T
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1013197879425871,0.8165675546114508,-0.24514411679311277,2.447783692678287,T
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.1034256628556784,2.0047071116780755,0.9031044399066184,1.3037468858047385,T
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.1073782207924685,1.1560388165278184,-0.06606898303475628,2.2808254246196933,T
CNC(=O)O/N=C(\SC)/C,1.10744174037899,0.9267583523880014,0.6683507024519724,1.5465327783060077,F
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1112732817559239,0.835290336460121,0.8334219036267654,1.3891246598850824,T
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.118583352984337,0.4254131908061819,0.04796699093042478,2.1891997150382494,T
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.1210983985127136,1.6278800180616648,-0.13373420142731907,2.3759309984527466,T
OC(=O)COc1ccc(cc1C)Cl,1.1266198759158055,1.3619681642499644,-0.38859237594420204,2.641832127775813,F
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.127798059475718,0.8215974362153047,0.17375441228744748,2.0818417066639885,T
S=C1NCCNC(=S)S[Mn+2]S1,1.1290953444765552,0.9643301653483193,0.03065732804573207,2.2275333609073784,T
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1330752458741824,0.6579046622102105,0.06575641428801537,2.2003940774603494,T
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.140866693429615,1.3763449924968219,0.27377355368949674,2.0079598331697333,T
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.148031919466964,1.1745924772260374,0.07814229263481165,2.217921546299116,T
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1488981921690764,0.19339272766191082,0.35981359103679433,1.9379827933013585,T
ClCC(=O)N(c1ccccc1)C(C)C,1.1496762413412704,0.9639702693434566,-0.12701580949067237,2.4263682921732133,T
CNC(=O)ON=C(SC)C,1.1523826377165456,1.0595589658676712,0.5459820110584569,1.7587832643746344,F
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1558399228817087,0.3390107151296022,0.11728119083563482,2.1943986549277827,T
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1558509897582394,0.7637598179628551,-0.135621175426357,2.447323154942836,T
O=C(Nc1cnns1)Nc1ccccc1,1.158042873892908,0.8657910070679165,-0.2734528588597005,2.5895386066455166,T
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1622283596877558,1.2827069197448362,0.029868125213521557,2.29458859416199,T
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.163455967623186,1.2267915364902278,0.4958935639382268,1.831018371308145,F
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1641936256451084,0.446231021019864,-0.07942407803514784,2.407811329325365,F
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1749929474571423,1.4266525603430633,0.12810206884941455,2.22188382606487,T
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1832614546903808,-0.3621619134969115,0.5588914636188211,1.8076314457619405,T
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.1849579699745667,0.8409745087750948,-0.009935216544543435,2.379851156493677,F
Clc1ccccc1,1.1904260341756172,-0.027797943350299427,-0.26028419244813406,2.6411362607993683,T
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2087271855504857,1.286098038116031,-0.22947046951029626,2.646924840611268,F
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2118077471289908,1.4910530201781254,-0.9053006554064738,3.3289161496644555,T
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2150690701277664,1.2841971462426878,0.23715967344995526,2.1929784668055774,T
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2209429928280708,2.170818490231342,0.5402835133674836,1.901602472288658,F
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,1.2238220775693385,0.6216929651431873,,,T
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.228432052031808,1.5762300113736614,1.2021256847012385,1.2547384193623774,F
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.2284723764356964,0.9654517529015312,-0.004194308614733577,2.4611390614861266,T
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2314086184438868,0.3629004385826259,0.8929876228710214,1.5698296140167523,T
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.233077053808205,0.926061809364747,0.07018944388058657,2.3959646637358234,T
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.25544118775046,1.2479822997809782,-0.06527324504721088,2.576155620548131,T
OC(=O)C(Oc1cccc(c1)Cl)C,1.2601854596411195,0.30236968685337956,0.18545169433146214,2.334919224950777,F
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2616098381603902,2.0392344018800066,0.4400635172149088,2.0831561591058714,T
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2686302054085812,2.170831362029858,-0.4930881830724716,3.030348593889634,T
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.273899006059944,0.6942188487450178,0.8816478918173811,1.6661501203025069,T
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.28070198580552,1.1772175409292547,-0.05188989000673683,2.6132938616177768,T
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2813524106295835,1.0360328271872385,0.2539525254904835,2.3087522957686835,T
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.28324173463251,2.0980543258392204,0.028691715876387303,2.5377917533886327,T
OC(=O)COc1ccc(cc1Cl)Cl,1.28636490550173,0.5520671344078197,0.3642390669080484,2.208490744095412,F
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.2883279692827443,1.8152234217491505,0.9030759600267806,1.673579978538708,T
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.2927290325290373,1.7930123052435918,0.1258691581938416,2.4595889068642327,F
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3009949082353307,3.2319615946008633,-0.15588343769143576,2.757873254162097,T
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.3046587209747293,1.9272355789492495,0.31766640224992304,2.2916510396995355,T
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.3085258012882623,1.1201303088977508,0.4275694190359266,2.189482183540598,T
CCN(C(=O)SCC)C1CCCCC1,1.3087541344133886,1.8560488835760365,0.023562033545901473,2.5939462352808755,T
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3141149344414507,1.2174242750644266,0.03132618173232782,2.5969036871505735,T
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3154220697489662,1.764850463526756,0.46400095345739845,2.166843186040534,T
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3172091747043413,1.896880746454286,0.5801199636866521,2.0542983857220305,T
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.3179571434822488,0.1399076639183564,0.28182693193702146,2.354087355027476,T
CN(C(=S)SSC(=S)N(C)C)C,1.3227318854000822,1.3202996191280358,-0.3672268270783263,3.012690597878491,T
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.324435650388782,0.596057844345424,0.9326222021762092,1.7162490986013548,T
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.341950696551457,0.2627675885591969,-0.3788955223929369,3.0627969154958508,T
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3422612151417739,1.1715755542485882,0.059560775114761544,2.624961655168786,F
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.3446291023957206,0.6903704997330997,0.0856422020101062,2.603616002781335,T
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.3454715129783923,1.0796261914480385,0.045248309038367074,2.6456947169184177,T
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.347259600148993,-0.2923668466362255,-0.47333219601831256,3.1678513963162986,T
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.3477391807557222,1.0114633380715627,0.24104280059481753,2.454435560916627,T
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3484981708712216,1.8250684064715574,0.5836153880399524,2.1133809537024906,F
CNC(=O)Oc1cc(C)cc(c1C)C,1.3501386972151477,0.5137821153320272,0.23812108210715133,2.462156312323144,T
CCNc1nc(NC(C)C)nc(n1)Cl,1.3547299266077777,1.1473611962004826,0.6562557569176694,2.053204096297886,F
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3593514898164043,1.6308806632155042,0.09636575405078851,2.62233722558202,T
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3626637807370368,0.9758017677931314,0.49245162052364977,2.2328759409504237,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.363642577078404,1.2211327542550814,0.35565218928425035,2.371632964872558,F
CNC(=O)ON=C(C(=O)N(C)C)SC,1.3650313532572707,1.6507613373118732,-0.2877293060614905,3.017792012576032,T
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.3661638595321612,1.0174100489993485,0.45235493015759753,2.2799727889067247,T
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3700661502138063,1.550259406220714,-0.190574223157165,2.9307065235847776,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.3720695295195757,1.5738792912533845,0.6212725864177974,2.122866472621354,F
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3754671185859446,0.8951787961648487,0.26149675214629675,2.4894374850255927,F
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3845865683646084,1.549581519063189,0.7714683006440143,1.9977048360852026,F
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3883360769811892,0.8442020296654076,1.1567475586207778,1.6199245953416006,F
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3889313076921355,1.750413334955077,-0.6948612293998797,3.4727238447841504,T
CNC(=O)Oc1ccccc1OC(C)C,1.3940773504139936,0.6305406884193396,0.10065103730225355,2.6875036635257334,T
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.4023042366254943,1.825126471112583,0.5839806279379554,2.2206278453130333,T
Oc1ccc(cc1Cl)C(C)(C)C,1.4121937831789009,-0.06807448990764815,0.05752944464051302,2.7668581217172887,T
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4237162949891775,1.2716218656999372,,,T
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.432107954835368,1.7450328710979002,-0.39949461749948845,3.2637105271702245,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4421351230871007,1.876475019057268,0.4580735928591597,2.4261966533150416,T
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4453284791168886,1.6922125433461526,0.43454793480949117,2.456109023424286,F
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4490313019657983,0.5227050622218726,0.8671685270937352,2.0308940768378614,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4490390464970837,1.5561583389288367,0.7352968908324545,2.162781202161713,F
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.459479070701539,1.1046327112266383,0.3516558264115599,2.567302314991518,T
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4612083984869066,2.1597809534601558,0.6909781198965774,2.231438677077236,F
CCCN(C(=O)SCc1ccccc1)CCC,1.4613317213177317,2.03861687869583,0.5455747532863391,2.377088689349124,T
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.4814487097541158,1.302657301989526,0.4611232080739689,2.5017742114342627,T
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.4837488283666957,1.1449627881453102,0.25979980789932067,2.707697848834071,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5034254376374248,0.8323812299293085,0.7263047034905764,2.280546171784273,F
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.508455023314137,2.1221450940410347,-0.3873181437358437,3.4042281903641176,T
CNC(=O)ON=CC(SC)(C)C,1.508671416144349,3.279352906359489,1.0943976768093868,1.9229451554793113,T
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.5132929819371366,1.2735988378970775,0.5418239827189205,2.4847619811553527,T
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.5209218968983802,1.187507779053734,0.3689282156240792,2.672915578172681,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5272433143750486,1.225205758260884,1.174958351827341,1.8795282769227561,F
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5296762804812354,1.598814644976232,0.25966462474716034,2.79968793621531,F
COC(=O)Nc1nc2c([nH]1)cccc2,1.5381556573189707,0.14495892528589976,0.2089666386398492,2.8673446759980923,F
CON(C(=O)Nc1ccc(cc1)Cl)C,1.545644931889712,2.0307005985741227,0.5399236740412849,2.5513661897381392,F
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
CN(C(=O)Nc1ccc(cc1)Cl)C,1.5740790769674324,0.2011767757795997,0.3007193646659856,2.847438789268879,T
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5867895803152774,2.2845565889047834,0.8659451336768269,2.307634026953728,F
[S]C(=S)NCCNC(=S)S[Mn],1.5873651259873895,0.597669823868334,1.1829855492271981,1.991744702747581,F
CCSC(=O)N(CC(C)C)CC(C)C,1.592847086825267,0.33720440522271905,0.14249136233367787,3.0432028113168563,T
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6100269289170634,1.549581519063189,1.0939460942807688,2.126107763553358,F
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.611070081756308,2.309954619710552,0.8676900203847939,2.354450143127822,F
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.616018927130416,3.558351987474352,0.5194935558586364,2.7125442984021957,T
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.623422991571652,1.4025399993727952,0.3354667397035842,2.91137924343972,T
c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6298407164228201,0.3241850105488455,-0.017911425915899226,3.2775928587615395,T
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6395245122299154,1.6042019938366077,0.7281642318578252,2.5508847926020053,F
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6402776625437907,1.3639034458432429,,,T
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.6473166785089308,1.5566118285721733,-0.14202039009540446,3.436653747113266,T
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6645565214229054,1.0357262236334814,0.6620585277059081,2.6670545151399025,F
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.6676911600448125,2.7014962455330385,0.6695741765550056,2.6658081435346195,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.6873850538685804,2.303556236861001,0.6129123022656104,2.7618578054715504,T
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.688201927013009,1.425436324184721,-0.17211237644114363,3.548516230467162,T
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.701903276892398,2.0557292560677216,0.27688401294970877,3.1269225408350874,T
CCCN(C(=O)SCC)CCC,1.7115469750830319,1.1011057762548884,0.7149602608927461,2.7081336892733177,T
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7234267827506646,1.182467683028378,0.8516830597094538,2.5951705057918755,F
CON(C(=O)Nc1ccc(cc1)Br)C,1.7361221399771722,1.5797464954135645,0.48858875697210546,2.983655522982239,F
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.7379002714577032,1.6960699357246314,,,T
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.7485279268247795,2.305860052357369,0.5101270263701789,2.98692882727938,T
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.7493954654385204,1.4703900101310987,1.0083818315366868,2.4904090993403543,T
CSCC(=NOC(=O)NC)C(C)(C)C,1.755762332169698,1.5609358621389502,0.603698062296858,2.907826602042538,T
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7720590706684491,1.6004820295651263,0.9793326711352219,2.5647854702016764,F
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7768440966801184,2.1159129945213895,1.3531357810711007,2.2005524122891362,T
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7890488018247308,1.7106563548813654,,,T
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.8141783662766509,1.7796314025521536,0.8426324246181899,2.7857243079351117,T
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8227139070511844,1.0855457707987952,0.0861605331578712,3.5592672809444976,T
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.850102257682571,2.3796869305976593,0.512625738130547,3.187578777234595,F
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8555566868534017,1.9591604053146598,1.5839589582456395,2.1271544154611637,F
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8559243329229886,2.2700099715097792,0.05881823930454977,3.6530304265414273,T
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.858513576645237,1.7998885403761986,1.2537909308045234,2.4632362224859508,T
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.878840822437798,0.816844084565987,0.5314101394046684,3.2262715054709274,T
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.8809645899333614,2.138294674164148,0.7602281257172119,3.001701054149511,F
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.9013788536280962,2.3796869305976593,0.49592738514230317,3.306830322113889,F
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9037592480457115,2.100015437450609,0.9270438372606015,2.8804746588308214,T
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.915794302548215,2.3820356307764845,0.8812925284682498,2.95029607662818,T
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9230464725079304,1.8510890068906436,1.6488910332640343,2.1972019117518267,F
COP(=O)(OC=C(Cl)Cl)OC,1.9311705700920128,1.997268865188937,0.33214799996081124,3.530193140223214,T
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.9347532851388882,1.895001050700366,,,T
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.963422635542753,0.8082696066371436,0.40317005228045777,3.5236752188050486,T
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,2.0104006258318075,2.016567677914724,0.9380693453660705,3.0827319062975445,T
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0118950372444204,2.8125920975774465,1.130808392508122,2.892981681980719,T
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,2.032409555437231,0.3159000388714622,0.42348964880361617,3.6413294620708454,T
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.0445965319379136,2.6230764755819704,-1.270745232039376,5.359938295915203,T
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.045007280112624,2.119602942245447,1.2639968577546128,2.8260177024706348,T
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.04613331767448,1.7843888703871507,1.0751098963709111,3.0171567389780485,T
CCNc1nc(NCC)nc(n1)Cl,2.04895662654497,1.5929887382061456,1.372902148078219,2.7250111050117214,F
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.054031641647942,1.7666484723467257,1.0233616938356394,3.084701589460245,T
CCNc1nc(SC)nc(n1)NC(C)(C)C,2.1008920744118433,1.2065658549221894,1.2978517070115334,2.9039324418121533,T
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.1305052804295146,1.8226655444942998,0.4176950054592994,3.84331555539973,T
CNC(=O)C=C(OP(=O)(OC)OC)C,2.135543290962751,2.6954017736563625,1.1546756647650498,3.116410917160452,T
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,2.1446172684509706,1.3996588688637353,1.2509179136213944,3.0383166232805467,T
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.174086541533386,1.723342922261923,0.8490933853275013,3.499079697739271,T
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,2.1762823670197315,1.4854920926979605,0.29845759118327164,4.054107142856191,T
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.1895610474597333,2.4732602189766197,0.7456251106214558,3.633496984298011,T
CNC(=O)CSP(=S)(OC)OC,2.189607899035529,2.962374330085281,1.4201210339274006,2.959094764143658,T
CSc1ccc(cc1C)OP(=S)(OC)OC,2.2128288167052474,2.689282029336228,0.7350095241778287,3.690648109232666,T
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.2194890364187176,2.086832774211438,1.441614606178351,2.9973634666590843,T
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.22000205560924,0.7139468805215903,1.9493673490716406,2.4906367621468393,T
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.256415650214782,2.67993684040502,0.5286801189618362,3.9841511814677277,F
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.3078795472536298,2.535123128541814,0.28847867570439245,4.327280418802867,T
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.3086916372984536,1.9296681814287735,1.1433769084732952,3.474006366123612,T
CCOP(=O)(SC(CC)C)SC(CC)C,2.3377292822928304,3.0598482394569304,1.2790676637590073,3.3963909008266535,T
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.3408051631901974,2.1661965219008414,,,T
CCSCCSP(=S)(OCC)OCC,2.3847492219338067,3.438385878959815,1.0105657575044276,3.7589326863631856,T
S=C1NCCCN1,2.390412801985907,1.34157008240595,,,T
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.430338880701259,2.1632497125104866,1.1934892517705304,3.6671885096319876,F
COC(=O)C=C(OP(=O)(OC)OC)C,2.4328732189946902,2.8064580114337825,1.4075410179456838,3.4582054200436967,T
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.436525069002822,3.0223586898833017,1.3413402394169192,3.5317098985887254,F
OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.4378428585639735,2.804590566004922,0.9030977028678657,3.972588014260081,T
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.4393495641279443,2.3299703776416365,1.0165154572684134,3.8621836709874753,T
CN1CCC(CC1)C1CCN(CC1)C,2.528856738159874,1.8027121763991545,,,T
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.5335449121781295,2.3806193392221147,1.3835455280656008,3.683544296290658,F
COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.543666866425579,2.8064580114337825,1.4991578146120064,3.588175918239151,T
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.553445608972746,1.4477577716432979,1.5668068616042075,3.5400843563412847,T
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,2.5678097005990126,0.585645126657133,,,T
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.569609395427447,2.7553159367231137,,,T
CCOP(=S)(SCSC(C)(C)C)OCC,2.585263722347502,3.5709705331517814,1.5943436395400679,3.5761838051549364,F
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.5965284080680435,1.8436697332452026,2.0476615969767686,3.1453952191593184,T
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.6234440537759673,2.1973836067160732,1.3581196053748947,3.88876850217704,T
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,2.6308911039944425,1.5351529104366932,1.252354965633554,4.009427242355331,T
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.6330438872446633,1.730499539157225,1.31200828936524,3.954079485124087,T
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,2.6540036257944126,1.458183705956146,1.6404051526067602,3.667602098982065,T
CCCSP(=O)(SCCC)OCC,2.6641681324952393,1.997013659143215,0.8400466186361109,4.488289646354367,T
CNC(=O)CCSCCSP(=O)(OC)OC,2.7835899545463554,2.7260038862407203,1.6192889962780403,3.94789091281467,T
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.785733190741191,2.574873529491226,0.8874029197623303,4.684063461720052,F
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,2.7882283272700628,2.9375684468373877,2.114888206366541,3.4615684481735847,F
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.80477931557737,4.562186041152654,1.5346501600910827,4.074908471063657,T
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.8137058769348884,1.890691494753251,2.2443030837689846,3.383108670100792,T
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.8289034627282414,3.083217020933727,1.802657692756166,3.8551492327003167,T
CCS(=O)CCSP(=O)(OC)OC,2.83995246616292,3.0490123894936456,2.618663644153909,3.061241288171931,T
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,,T
COP(=O)(SCCS(=O)(=O)CC)OC,2.8753754659754023,2.9416499077893463,2.541167673586504,3.2095832583643005,T
CCOP(=O)(N1CCSC1=O)SC(CC)C,3.0598482394569304,2.8725388374884626,,,T
CCSCCSP(=O)(OC)OC,3.0699587942755033,2.8181849850005256,2.309471157043768,3.8304464315072386,T
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.158457077395536,3.740818519614037,1.9223491545568219,4.39456500023425,T
CCSCSP(=S)(OCC)OCC,3.260945657755011,3.211485180279816,1.888419601388495,4.6334717141215265,F
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.263632518689189,2.30671720992754,2.0263028915113206,4.500962145867057,F
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.2992738037182137,3.5323677092073256,1.6157743037213708,4.982773303715057,T
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4152435779928934,1.910554141726166,2.1949509894348553,4.635536166550931,T
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.502115978662992,3.0473780315254384,2.1661534181254853,4.838078539200499,T
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.8699940481395347,2.7357253846684157,,,T
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,,T